1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate

C25H47NO7Si — CID 177365258

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](CCC2OCCO2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H47NO7Si/c1-16(2)34(17(3)4,18(5)6)33-21-15-20(23(27)29-10)26(24(28)32-25(7,8)9)19(21)11-12-22-30-13-14-31-22/h16-22H,11-15H2,1-10H3/t19-,20-,21-/m0/s1
InChIKeyINEZPLUINDKGIT-ACRUOGEOSA-N
MW501.74 g/mol
LogP5.25
Rot. Bonds9

About 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 177365258) has the molecular formula C25H47NO7Si and a molecular weight of 501.74 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate
PubChem CID177365258
Molecular FormulaC25H47NO7Si
Molecular Weight501.74 g/mol
Exact Mass501.31
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](CCC2OCCO2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H47NO7Si/c1-16(2)34(17(3)4,18(5)6)33-21-15-20(23(27)29-10)26(24(28)32-25(7,8)9)19(21)11-12-22-30-13-14-31-22/h16-22H,11-15H2,1-10H3/t19-,20-,21-/m0/s1
InChIKeyINEZPLUINDKGIT-ACRUOGEOSA-N
XLogP5.25
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.74
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

Tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158461
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158463
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[3-[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropyl]-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 173807974
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
CID 177365205
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(1,3-dioxolan-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate
CID 177365216
1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate
CID 177365308
tert-butyl (3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-methoxy-3-oxopropyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11705553
ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate
CID 72736990

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate (CID 177365258) is 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](CCC2OCCO2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is INEZPLUINDKGIT-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H47NO7Si/c1-16(2)34(17(3)4,18(5)6)33-21-15-20(23(27)29-10)26(24(28)32-25(7,8)9)19(21)11-12-22-30-13-14-31-22/h16-22H,11-15H2,1-10H3/t19-,20-,21-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 501.74 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 177365258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).